3-fluoro-5-prop-2-ynoxybenzoic acid

C10H7FO3 — CID 130796858

IUPAC3-fluoro-5-prop-2-ynoxybenzoic acid
SMILESC#CCOc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C10H7FO3/c1-2-3-14-9-5-7(10(12)13)4-8(11)6-9/h1,4-6H,3H2,(H,12,13)
InChIKeyQVWRZCNNQLFSOH-UHFFFAOYSA-N
MW194.16 g/mol
LogP1.54
Rot. Bonds3

About 3-fluoro-5-prop-2-ynoxybenzoic acid

3-fluoro-5-prop-2-ynoxybenzoic acid (PubChem CID 130796858) has the molecular formula C10H7FO3 and a molecular weight of 194.16 g/mol. Its IUPAC name is 3-fluoro-5-prop-2-ynoxybenzoic acid.

Molecular Properties

Compound Name3-fluoro-5-prop-2-ynoxybenzoic acid
PubChem CID130796858
Molecular FormulaC10H7FO3
Molecular Weight194.16 g/mol
Exact Mass194.04
IUPAC Name3-fluoro-5-prop-2-ynoxybenzoic acid
SMILESC#CCOc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C10H7FO3/c1-2-3-14-9-5-7(10(12)13)4-8(11)6-9/h1,4-6H,3H2,(H,12,13)
InChIKeyQVWRZCNNQLFSOH-UHFFFAOYSA-N
XLogP1.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-5-prop-2-ynoxybenzoic acid
CID 126554349
3-fluoro-5-propoxybenzoic acid
CID 91636267
3-fluoro-5-phenylmethoxybenzoic acid
CID 18971714
3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid
CID 114281657
ethane;3-fluoro-5-phenylmethoxybenzoic acid
CID 144722944
methyl 3,5-bis(prop-2-ynoxy)benzoate
CID 3566176
3-(2,6-difluoro-4-prop-2-ynoxyphenyl)propanoic acid
CID 178006970
3,4,5-trihydroxybenzoic acid;3,4,5-tris(prop-2-ynoxy)benzoic acid
CID 165057853
3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid
CID 170682084
2,2,2-trifluoro-1-(3-fluoro-5-propoxyphenyl)ethanone
CID 91657905
2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate
CID 138976530
3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid
CID 89081793

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-prop-2-ynoxybenzoic acid?
The IUPAC name of 3-fluoro-5-prop-2-ynoxybenzoic acid (CID 130796858) is 3-fluoro-5-prop-2-ynoxybenzoic acid.
What is the SMILES notation for 3-fluoro-5-prop-2-ynoxybenzoic acid?
The canonical SMILES for 3-fluoro-5-prop-2-ynoxybenzoic acid is C#CCOc1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-fluoro-5-prop-2-ynoxybenzoic acid?
The InChIKey is QVWRZCNNQLFSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO3/c1-2-3-14-9-5-7(10(12)13)4-8(11)6-9/h1,4-6H,3H2,(H,12,13).
What are the key properties of 3-fluoro-5-prop-2-ynoxybenzoic acid?
3-fluoro-5-prop-2-ynoxybenzoic acid has a molecular weight of 194.16 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-prop-2-ynoxybenzoic acid is sourced from PubChem (CID 130796858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).